(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid

C22H20Cl2N2O5 — CID 70179602

IUPAC(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCC1(C(=O)N[C@@H](Cc2ccc3oc(-c4c(Cl)cccc4Cl)nc3c2)C(=O)O)CCCO1
InChIInChI=1S/C22H20Cl2N2O5/c1-22(8-3-9-30-22)21(29)26-16(20(27)28)11-12-6-7-17-15(10-12)25-19(31-17)18-13(23)4-2-5-14(18)24/h2,4-7,10,16H,3,8-9,11H2,1H3,(H,26,29)(H,27,28)/t16-,22?/m0/s1
InChIKeySVXGJWOOGUMUAX-CISYCMJJSA-N
MW463.32 g/mol
LogP4.48
Rot. Bonds6

About (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid

(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid (PubChem CID 70179602) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
PubChem CID70179602
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCC1(C(=O)N[C@@H](Cc2ccc3oc(-c4c(Cl)cccc4Cl)nc3c2)C(=O)O)CCCO1
InChIInChI=1S/C22H20Cl2N2O5/c1-22(8-3-9-30-22)21(29)26-16(20(27)28)11-12-6-7-17-15(10-12)25-19(31-17)18-13(23)4-2-5-14(18)24/h2,4-7,10,16H,3,8-9,11H2,1H3,(H,26,29)(H,27,28)/t16-,22?/m0/s1
InChIKeySVXGJWOOGUMUAX-CISYCMJJSA-N
XLogP4.48
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid (CID 70179602) is (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid is CC1(C(=O)N[C@@H](Cc2ccc3oc(-c4c(Cl)cccc4Cl)nc3c2)C(=O)O)CCCO1.
What is the InChIKey of (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The InChIKey is SVXGJWOOGUMUAX-CISYCMJJSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-22(8-3-9-30-22)21(29)26-16(20(27)28)11-12-6-7-17-15(10-12)25-19(31-17)18-13(23)4-2-5-14(18)24/h2,4-7,10,16H,3,8-9,11H2,1H3,(H,26,29)(H,27,28)/t16-,22?/m0/s1.
What are the key properties of (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid has a molecular weight of 463.32 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70179602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).